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	hartrees
Energy at 0K	-211.345700
Energy at 298.15K	-211.353002
HF Energy	-211.345700
Nuclear repulsion energy	154.268866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3002	31.50
2	A'	3060	2946	28.10
3	A'	3047	2933	1.23
4	A'	3038	2925	23.54
5	A'	2367	2279	11.96
6	A'	1519	1462	10.60
7	A'	1504	1448	2.15
8	A'	1479	1424	4.31
9	A'	1427	1374	4.54
10	A'	1392	1341	2.54
11	A'	1310	1261	0.68
12	A'	1121	1079	4.06
13	A'	1061	1021	0.23
14	A'	971	935	1.89
15	A'	889	856	2.21
16	A'	540	520	1.00
17	A'	351	337	0.06
18	A'	168	162	6.06
19	A"	3116	3000	57.76
20	A"	3095	2980	0.10
21	A"	3078	2963	0.45
22	A"	1515	1459	11.31
23	A"	1341	1291	0.00
24	A"	1270	1222	0.04
25	A"	1135	1093	0.31
26	A"	879	846	0.18
27	A"	745	717	4.82
28	A"	396	382	0.28
29	A"	252	243	0.03
30	A"	100	96	4.24

Atom	x (Å)	y (Å)	z (Å)
N1	-2.600	0.396	0.000
C2	-1.452	0.508	0.000
C3	0.000	0.630	0.000
C4	0.714	-0.730	0.000
C5	2.230	-0.573	0.000
H6	0.294	1.215	0.878
H7	0.294	1.215	-0.878
H8	0.393	-1.302	0.876
H9	0.393	-1.302	-0.876
H10	2.723	-1.549	0.000
H11	2.577	-0.029	0.884
H12	2.577	-0.029	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1534	2.6106	3.5003	4.9262	3.1338	3.1338	3.5509	3.5509	5.6672	5.2695	5.2695
C2	1.1534		1.4573	2.4948	3.8372	2.0790	2.0790	2.7287	2.7287	4.6540	4.1600	4.1600
C3	2.6106	1.4573		1.5355	2.5334	1.0958	1.0958	2.1568	2.1568	3.4870	2.8030	2.8030
C4	3.5003	2.4948	1.5355		1.5236	2.1750	2.1750	1.0945	1.0945	2.1693	2.1780	2.1780
C5	4.9262	3.8372	2.5334	1.5236		2.7776	2.7776	2.1615	2.1615	1.0930	1.0946	1.0946
H6	3.1338	2.0790	1.0958	2.1750	2.7776		1.7561	2.5189	3.0696	3.7826	2.5999	3.1405
H7	3.1338	2.0790	1.0958	2.1750	2.7776	1.7561		3.0696	2.5189	3.7826	3.1405	2.5999
H8	3.5509	2.7287	2.1568	1.0945	2.1615	2.5189	3.0696		1.7526	2.5015	2.5282	3.0804
H9	3.5509	2.7287	2.1568	1.0945	2.1615	3.0696	2.5189	1.7526		2.5015	3.0804	2.5282
H10	5.6672	4.6540	3.4870	2.1693	1.0930	3.7826	3.7826	2.5015	2.5015		1.7642	1.7642
H11	5.2695	4.1600	2.8030	2.1780	1.0946	2.5999	3.1405	2.5282	3.0804	1.7642		1.7673
H12	5.2695	4.1600	2.8030	2.1780	1.0946	3.1405	2.5999	3.0804	2.5282	1.7642	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.248	C2	C3	C4	112.915
C2	C3	H6	108.209	C2	C3	H7	108.209
C3	C4	C5	111.816	C3	C4	H8	109.027
C3	C4	H9	109.027	C4	C3	H6	110.382
C4	C3	H7	110.382	C4	C5	H10	110.927
C4	C5	H11	111.533	C4	C5	H12	111.533
C5	C4	H8	110.215	C5	C4	H9	110.215
H6	C3	H7	106.503	H8	C4	H9	106.380
H10	C5	H11	107.495	H10	C5	H12	107.495
H11	C5	H12	107.655

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3PW91/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.274
2	C	0.158
3	C	-0.483
4	C	-0.441
5	C	-0.658
6	H	0.266
7	H	0.266
8	H	0.241
9	H	0.241
10	H	0.236
11	H	0.225
12	H	0.225

	x	y	z	Total
	4.123	0.028	0.000	4.123
CHELPG
AIM
ESP

	x	y	z
x	9.305	-0.283	0.000
y	-0.283	6.065	0.000
z	0.000	0.000	5.627

<r²>	159.077
(<r²>)^1/2	12.613

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)